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inactive --> active gradient are OK for real !

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eginer 2023-08-21 11:17:58 +02:00
parent 30c238656f
commit b2fa6b0b9c
2 changed files with 53 additions and 11 deletions
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27
src/casscf_tc_bi/grad_dm.irp.f
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@ -112,8 +112,7 @@ subroutine gradvec_tc_it(i,t,res_l, res_r)
END_DOC
integer, intent(in) :: i,t
double precision, intent(out) :: res_l(0:3),res_r(0:3)
integer :: rr,r,ss,s,m,mm
double precision :: dm
integer :: rr,r,j,jj,u,uu,v,vv
res_r = 0.d0
res_l = 0.d0
res_r(1) += -2.d0 * mo_bi_ortho_tc_one_e(i,t)
@ -125,6 +124,30 @@ subroutine gradvec_tc_it(i,t,res_l, res_r)
res_l(1) += -mo_bi_ortho_tc_one_e(r,i) * tc_transition_matrix_mo(r,t,1,1)
enddo
do jj = 1, n_core_inact_orb
j = list_core_inact(jj)
res_r(2) += 2.d0 * (2d0 * mo_bi_ortho_tc_two_e(i,j,t,j) - mo_bi_ortho_tc_two_e(j,i,t,j))
do rr = 1, n_act_orb
r = list_act(rr)
res_r(2) += tc_transition_matrix_mo(t,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,j,r,j) - mo_bi_ortho_tc_two_e(i,j,j,r))
enddo
enddo
do rr = 1, n_act_orb
r = list_act(rr)
do uu = 1, n_act_orb
u = list_act(uu)
res_r(2) += -0.5d0 * ( &
tc_transition_matrix_mo(u,r,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(u,i,r,t) - mo_bi_ortho_tc_two_e(u,i,t,r)) &
+ tc_transition_matrix_mo(r,u,1,1) * (2.d0 * mo_bi_ortho_tc_two_e(i,r,t,u) - mo_bi_ortho_tc_two_e(i,r,u,t)) &
)
do vv = 1, n_act_orb
v = list_act(vv)
res_r(2) += 0.5d0 * ( &
mo_bi_ortho_tc_two_e(i,r,v,u) * tc_two_rdm(t,r,v,u) + mo_bi_ortho_tc_two_e(r,i,v,u) * tc_two_rdm(r,t,v,u) )
enddo
enddo
enddo
end
subroutine gradvec_tc_ta(t,a,res_l, res_r)

37
src/tc_bi_ortho/two_rdm_naive.irp.f
View File

@ -1,7 +1,7 @@
BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_PROVIDER [ double precision, tc_two_rdm_chemist, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! tc_two_rdm(p,s,q,r) = <Phi| a^dager_p
! tc_two_rdm_chemist(p,s,q,r) = <Phi| a^dagger_p a^dagger_q q_r a_s |Phi> = CHEMIST NOTATION
END_DOC
integer :: i,j,istate,m,mm,nn
integer :: exc(0:2,2,2)
@ -13,7 +13,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
other_spin(1) = 2
other_spin(2) = 1
allocate(occ(N_int*bit_kind_size,2))
tc_two_rdm = 0.d0
tc_two_rdm_chemist = 0.d0
do i = 1, N_det ! psi_left
do j = 1, N_det ! psi_right
@ -28,7 +28,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
contrib += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * phase * state_average_weight(istate)
enddo
if(degree == 2)then
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
else if(degree==1)then
! occupation of the determinant psi_det(j)
call bitstring_to_list_ab(psi_det(1,1,j), occ, n_occ_ab, N_int)
@ -39,7 +39,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
m = occ(mm,s2)
h2 = m
p2 = m
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
! run over the electrons of same spin than the excitation
s2 = s1
@ -47,7 +47,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
m = occ(mm,s2)
h2 = m
p2 = m
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
endif
else if(degree == 0)then
@ -68,7 +68,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
m = occ(mm,s2)
h2 = m
p2 = m
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
! run over the couple of alpha-alpha electrons
s2 = s1
@ -77,7 +77,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
h2 = m
p2 = m
if(h2.le.h1)cycle
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
enddo
s1 = 2
@ -91,7 +91,7 @@ BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
h2 = m
p2 = m
if(h2.le.h1)cycle
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm,mo_num,contrib)
call update_tc_rdm(h1,p1,h2,p2,s1,s2,tc_two_rdm_chemist,mo_num,contrib)
enddo
enddo
endif
@ -122,3 +122,22 @@ subroutine update_tc_rdm(h1,p1,h2,p2,s1,s2,array,sze,contrib)
endif
end
BEGIN_PROVIDER [ double precision, tc_two_rdm, (mo_num, mo_num, mo_num, mo_num)]
implicit none
BEGIN_DOC
! tc_two_rdm(p,q,s,r) = <Phi| a^dagger_p a^dagger_q q_r a_s |Phi> = PHYSICIST NOTATION
END_DOC
integer :: p,q,r,s
do r = 1, mo_num
do q = 1, mo_num
do s = 1, mo_num
do p = 1, mo_num
tc_two_rdm(p,q,s,r) = tc_two_rdm_chemist(p,s,q,r)
enddo
enddo
enddo
enddo
END_PROVIDER